Detailed information for compound 285895

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 445.404 | Formula: C19H20FN7O5
  • H donors: 5 H acceptors: 7 LogP: -0.2 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCNC(=O)C1OC(C(C1O)O)n1cnc2c1ncnc2NC(=O)Nc1cccc(c1)F
  • InChi: 1S/C19H20FN7O5/c1-2-21-17(30)14-12(28)13(29)18(32-14)27-8-24-11-15(22-7-23-16(11)27)26-19(31)25-10-5-3-4-9(20)6-10/h3-8,12-14,18,28-29H,2H2,1H3,(H,21,30)(H2,22,23,25,26,31)
  • InChiKey: KYJOKEMREWYEBD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis apoptotic protease activating factor 1 0.0045 0.026 0.0053
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0282 0.4082 1
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit 0.0042 0.0208 0.051
Trypanosoma cruzi cytochrome P450, putative 0.0029 0 0.5
Onchocerca volvulus 0.0045 0.026 0.0223
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0042 0.0208 0.051
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0042 0.0208 0.051
Loa Loa (eye worm) hypothetical protein 0.0042 0.0208 0.051
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0029 0 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0061 0.0518 0.1268
Loa Loa (eye worm) hypothetical protein 0.0045 0.026 0.0636
Schistosoma mansoni caspase-7 (C14 family) 0.0064 0.0571 0.0431
Leishmania major cytochrome p450-like protein 0.0029 0 0.5
Echinococcus granulosus expressed protein 0.0408 0.6107 0.6025
Loa Loa (eye worm) ACC-1 protein 0.0042 0.0208 0.051
Loa Loa (eye worm) hypothetical protein 0.0042 0.0208 0.051
Schistosoma mansoni hypothetical protein 0.0565 0.864 1
Trichomonas vaginalis glucosylceramidase, putative 0.0282 0.4082 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0208 0.051
Brugia malayi Cation transporter family protein 0.0042 0.0208 0.051
Echinococcus multilocularis expressed protein 0.0408 0.6107 0.6025
Brugia malayi acetylcholine receptor, alpha-type subunit unc-38 precursor 0.0042 0.0208 0.051
Onchocerca volvulus Glucosylceramidase homolog 0.0185 0.2518 1
Trichomonas vaginalis glucosylceramidase, putative 0.0282 0.4082 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0208 0.051
Loa Loa (eye worm) kinesin-like protein KLP2 0.0084 0.0894 0.2189
Loa Loa (eye worm) hypothetical protein 0.0064 0.0571 0.1399
Plasmodium vivax kinesin-5 0.0084 0.0894 0.5
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0042 0.0208 0.051
Trichomonas vaginalis glucosylceramidase, putative 0.0282 0.4082 1
Onchocerca volvulus Cell death protein 3 homolog 0.0064 0.0571 0.1572
Loa Loa (eye worm) hypothetical protein 0.0042 0.0208 0.051
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0042 0.0208 0.051
Schistosoma mansoni hypothetical protein 0.0045 0.026 0.0061
Loa Loa (eye worm) hypothetical protein 0.0042 0.0208 0.051
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0042 0.0208 0.051
Brugia malayi excitatory GABA receptor EXP-1A 0.0042 0.0208 0.051
Giardia lamblia Kinesin-5 0.0084 0.0894 0.5
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor 0.0042 0.0208 0.051
Trypanosoma brucei cytochrome P450, putative 0.0029 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0042 0.0208 0.051
Loa Loa (eye worm) hypothetical protein 0.0042 0.0208 0.051
Loa Loa (eye worm) hypothetical protein 0.0042 0.0208 0.051
Trichomonas vaginalis glucosylceramidase, putative 0.0282 0.4082 1
Brugia malayi Cell death protein 3 precursor 0.0064 0.0571 0.1399
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0042 0.0208 0.051
Toxoplasma gondii kinesin motor domain-containing protein 0.0084 0.0894 0.5
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.0042 0.0208 0.051
Loa Loa (eye worm) hypothetical protein 0.0042 0.0208 0.051
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0282 0.4082 1
Plasmodium falciparum kinesin-5 0.0084 0.0894 0.5
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0042 0.0208 0.051
Schistosoma mansoni kinesin eg-5 0.0084 0.0894 0.0813
Loa Loa (eye worm) hypothetical protein 0.0042 0.0208 0.051
Loa Loa (eye worm) ligand-Gated ion Channel family member 0.0042 0.0208 0.051
Loa Loa (eye worm) excitatory GABA receptor EXP-1A 0.0042 0.0208 0.051
Echinococcus multilocularis kinesin family 1 0.0649 1 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0208 0.051
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0042 0.0208 0.051
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0042 0.0208 0.051
Loa Loa (eye worm) hypothetical protein 0.0042 0.0208 0.051
Loa Loa (eye worm) hypothetical protein 0.0042 0.0208 0.051
Brugia malayi Kinesin motor domain containing protein 0.0084 0.0894 0.2189
Echinococcus granulosus caspase 2 0.0064 0.0571 0.0371
Loa Loa (eye worm) LGC-31 protein 0.0042 0.0208 0.051
Entamoeba histolytica kinesin, putative 0.0084 0.0894 0.5
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0042 0.0208 0.051
Trichomonas vaginalis glucosylceramidase, putative 0.0282 0.4082 1
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0042 0.0208 0.051
Trichomonas vaginalis glucosylceramidase, putative 0.0195 0.2679 0.1027
Brugia malayi acetylcholine receptor alpha subunit precursor, putative 0.0042 0.0208 0.051
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative 0.0042 0.0208 0.051
Loa Loa (eye worm) hypothetical protein 0.0042 0.0208 0.051
Loa Loa (eye worm) hypothetical protein 0.0042 0.0208 0.051
Loa Loa (eye worm) hypothetical protein 0.0042 0.0208 0.051
Echinococcus granulosus apoptotic protease activating factor 1 0.0045 0.026 0.0053
Brugia malayi Cation transporter family protein 0.0042 0.0208 0.051
Echinococcus multilocularis caspase 2 0.0064 0.0571 0.0371
Trichomonas vaginalis glucosylceramidase, putative 0.0195 0.2679 0.1027
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0042 0.0208 0.051
Trichomonas vaginalis glucosylceramidase, putative 0.0282 0.4082 1
Trypanosoma cruzi cytochrome P450, putative 0.0029 0 0.5
Brugia malayi Cation transporter family protein 0.0042 0.0208 0.051
Brugia malayi hypothetical protein 0.0045 0.026 0.0636
Brugia malayi Cytochrome P450 family protein 0.0061 0.0518 0.1268
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0042 0.0208 0.051
Loa Loa (eye worm) ACC-1 protein 0.0042 0.0208 0.051
Loa Loa (eye worm) hypothetical protein 0.0042 0.0208 0.051
Loa Loa (eye worm) acetylcholine receptor alpha subunit 0.0042 0.0208 0.051
Loa Loa (eye worm) hypothetical protein 0.0042 0.0208 0.051

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 39 nM Displacement of [125I]-AB-MECA from cloned rat Adenosine A3 receptor in stably transfected CHO cells ChEMBL. 8576924
Ki (binding) = 103 nM Displacement of [3H]-CHA from Adenosine A1 receptor in rat brain homogenates ChEMBL. 8576924
Ki (binding) = 611 nM Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor in rat striatal homogenates ChEMBL. 8576924
Selectivity (binding) = 2.6 Selectivity, ratio between A1 receptor binding affinity / A3 receptor binding affinity ChEMBL. 8576924
Selectivity (binding) = 16 Selectivity, ratio between A2A receptor binding affinity / A3 receptor binding affinity ChEMBL. 8576924

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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